1-Hydroxy-2(1H)-pyridinone-Based Chelators with Potential Catechol O-Methyl Transferase Inhibition and Neurorescue Dual Action against Parkinson’s Disease

Two analogues of tolcapone where the nitrocatechol group has been replaced by a 1-hydroxy-2(1H)-pyridinone have been designed and synthesised. These compounds are expected to have a dual mode of action both beneficial against Parkinson’s disease: they are designed to be inhibitors of catechol O-methyl transferase, which contribute to the reduction of dopamine in the brain, and to protect neurons against oxidative damage. To assess whether these compounds are worthy of biological assessment to demonstrate these effects, measurement of their pKa and stability constants for Fe(III), in silico modelling of their potential to inhibit COMT and blood–brain barrier scoring were performed. These results demonstrate that the compounds may indeed have the desired properties, indicating they are indeed promising candidates for further evaluation.     

The combination of surface enhanced Raman spectroscopy and an ionic liquid as a model system to study the adhesion interface between sulfur and brass

The adhesion of steel cord to rubber is very important for the quality of reinforced rubber products, e.g. tyres. Therefore, steel cord is often plated with brass, which will lead to Cu_xS bonds after reaction with sulfur compounds in the rubber. A unique in‐situ analytical method has been developed to investigate the sulfur–brass interface: the sulfuring process has been simulated via a heating process in a water‐free transparent ionic liquid with added sulfur and the reaction at the brass‐coated steel cord has been monitored in real time with Raman spectroscopy. The grown Cu_xS film seems to be similar to the layers at the steel cord interface in real rubber materials. The model system can also be used to perform electrochemical measurements at the same time. The thickness of the Cu_xS layer has been estimated from the measured current during a cathodic stripping process. Copyright © 2013 John Wiley & Sons, Ltd.     

Restoration of cultural heritage: evaluation of the compatibility between metals and sealing products

When restoring historical monuments, it is often verified that reinforcements, mostly made of ferrous alloys, are in quite a bad state and must be partially or totally replaced to prevent further degradation or accidents. Modern alloys such as stainless steels are increasingly used for such purpose, which raises the open question concerning their compatibility with the new types of sealing products available on the market. Even though it is not possible to use accelerated tests to give a livelong guarantee of adequacy of materials combination, electrochemical tests of metals in an aqueous extract of the sealing products could be used as screening to rapidly identify situations that would conduce to the premature corrosion of the metal.     

Force field parameters for the simulation of modified histone tails

We describe the development of force field parameters for methylated lysines and arginines, and acetylated lysine for the CHARMM all‐atom force field. We also describe a CHARMM united‐atom force field for modified sidechains suitable for use with fragment‐based docking methods. The development of these parameters is based on results of ab initio quantum mechanics calculations of model compounds with subsequent refinement and validation by molecular mechanics and molecular dynamics simulations. The united‐atom parameters are tested by fragment docking to target proteins using the MCSS procedure. The all‐atom force field is validated by molecular dynamics simulations of multiple experimental structures. In both sets of calculations, the computational predictions using the force field were compared to the corresponding experimental structures. We show that the parameters yield an accurate reproduction of experimental structures. Together with the existing CHARMM force field, these parameters will enable the general modeling of post‐translational modifications of histone tails. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

From Substrate to Coating: Micro- and Surface Analysis Techniques for the Development of Steel Products

For the development of ultra high strength steel and hyperdrawable steel grades precipitates had to be tailored at the nanoscale. Microbeam techniques helped to reach a superior quality of metallic coatings and a superb adhesion to the steel substrate. In this paper the use of micro-analytical techniques in steel product development is illustrated.     

The novel YMn2D6 deuteride synthesized under high pressure of gaseous deuterium

The novel intermetallic deuteride YMn₂D₆ was synthesized under high deuterium pressure. In order to identify the structure and characterize the magnetic properties of this deuteride the powder X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), Mn X-ray absorption near edge structure (XANES) and magnetization measurement (SQUID) were carried out. The crystal structure, the chemical state of Mn and the magnetic properties of this novel deuteride were examined and discussed. It should be noted that the structure of YMn₂D₆ (F-43m) differs dramatically from C15 symmetry of the parent material. Such a great rearrangement of the metal lattice due to deuterium absorption is rather exceptional for C15 Laves phase.     

Analysis of Acidic Drugs in Swiss Wastewaters

Five acidic drugs (clofibric acid, ibuprofen, ketoprofen, mefenamic acid and diclofenac) were chosen in order to determine their behavior in a sewage treatment plant (STP). An analytical method using solid phase extraction (SPE) and a gas chromatograph coupled with a mass spectrometer (GC-MS) was used. The results show that four pharmaceuticals (clofibric acid, ketoprofen, mefenamic acid and diclofenac) are not well removed by treatment in Swiss STPs. Maximum concentration in the effluent was determined for mefenamic acid up to 1.0 µg/L. This component seems to be relevant in Swiss STPs effluents and we can expect its presence in surface waters.     

Quantification of MgO surface excess on the SnO2 nanoparticles and relationship with nanostability and growth

In this work, we experimentally showed that the spontaneous segregation of MgO as surface excess in MgO doped SnO₂ nanoparticles plays an important role in the system's energetics and stability. Using X-ray fluorescence in specially treated samples, we quantitatively determined the fraction of MgO forming surface excess when doping SnO₂ with several different concentrations and established a relationship between this amount and the surface energy of the nanoparticles using the Gibbs approach. We concluded that the amount of Mg ions on the surface was directly related to the nanoparticles total free energy, in a sense that the dopant will always spontaneously distribute itself to minimize it if enough diffusion is provided. Because we were dealing with nanosized particles, the effect of MgO on the surface was particularly important and has a direct effect on the equilibrium particle size (nanoparticle stability), such that the lower the surface energy is, the smaller the particle sizes are, evidencing and quantifying the thermodynamic basis of using additives to control SnO₂ nanoparticles stability.     

Electrodeposition of Ag nanoparticles onto carbon coated TEM grids: A direct approach to study early stages of nucleation

An innovative experimental approach to study the electrodeposition of small nanoparticles and the early stages of electrochemical nucleation and growth is presented. Carbon coated gold TEM grids are used as substrates for the electrodeposition of silver nanoparticles so that electrochemical data, FESEM, HAADF–STEM and HRTEM data can be acquired from the same sample without the need to remove the particles from the substrate. It is shown that the real distribution of nanoparticles cannot be resolved by FESEM whereas HAADF–STEM analysis confirms that a distribution of ‘small’ nanoparticles (d ≈ 1–2 nm) coexist with ‘large’ nanoparticles corresponding to a bimodal size distribution. Besides, particles grown under the same conditions have been found to present different structures such as monocrystals, polycrystals or aggregates of smaller particles.     

New model for gas evolving electrodes based on supersaturation

A new model for gas evolving electrodes is proposed, in which the gas evolution reaction is driven by the supersaturation of dissolved gas.